3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide

C16H16ClN5O3 — CID 20931834

IUPAC3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCNC(=O)c1nc(-c2cn(-c3ccc(Cl)cc3)nc2C)no1
InChIInChI=1S/C16H16ClN5O3/c1-10-13(9-22(20-10)12-5-3-11(17)4-6-12)14-19-16(25-21-14)15(23)18-7-8-24-2/h3-6,9H,7-8H2,1-2H3,(H,18,23)
InChIKeyFCMWDAISKVOHEP-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.26
Rot. Bonds6

About 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide

3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931834) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931834
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCNC(=O)c1nc(-c2cn(-c3ccc(Cl)cc3)nc2C)no1
InChIInChI=1S/C16H16ClN5O3/c1-10-13(9-22(20-10)12-5-3-11(17)4-6-12)14-19-16(25-21-14)15(23)18-7-8-24-2/h3-6,9H,7-8H2,1-2H3,(H,18,23)
InChIKeyFCMWDAISKVOHEP-UHFFFAOYSA-N
XLogP2.26
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide (CID 20931834) is 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide is COCCNC(=O)c1nc(-c2cn(-c3ccc(Cl)cc3)nc2C)no1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FCMWDAISKVOHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-10-13(9-22(20-10)12-5-3-11(17)4-6-12)14-19-16(25-21-14)15(23)18-7-8-24-2/h3-6,9H,7-8H2,1-2H3,(H,18,23).
What are the key properties of 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 361.79 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).